Chemoinformaics analysis of 7-Hydroxy-5,8-Dimethoxyflavone


Molecular Weight 298.294 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 298.084 nRing 3
Solubility: LogS -4.218 nHRing 1
Solubility: LogP 3.426 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 41.7351
nHD 1 BPOL 20.1209
QED 0.804
Synth 2.253
Natural Product Likeliness 1.305
NR-PPAR-gamma 0.806
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.988
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.763
MDCK 0.0000208
BBB 0.04
PPB 0.911812
VDSS 0.725
FU 0.0951434
CYP1A2-inh 0.958
CYP1A2-sub 0.948
CYP2c19-inh 0.832
CYP2c19-sub 0.188
CYP2c9-inh 0.815
CYP2c9-sub 0.896
CYP2d6-inh 0.529
CYP2d6-sub 0.746
CYP3a4-inh 0.588
CYP3a4-sub 0.223
CL 5.008
T12 0.544
hERG 0.025
Ames 0.667
ROA 0.103
SkinSen 0.547
Carcinogencity 0.508
EI 0.728
Respiratory 0.486
NR-Aromatase 0.869
Antiviral Yes
Prediction 0.792037